1,3-dimethyl-7-(3-phenoxypropyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(3-phenoxypropyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 1,3-dimethyl-7-(3-phenoxypropyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-(3-phenoxypropyl)-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-(3-phenoxypropyl)-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 1,3-dimethyl-7-(3-phenoxypropyl)-8-piperazin-4-ium-1-yl-xanthine Formula: C20H27N6O3+ MolecularWeight: 399.46678

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)CCCOC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)CCCOC4=CC=CC=C4

InChI

InChI=1S/C20H26N6O3/c1-23-17-16(18(27)24(2)20(23)28)26(19(22-17)25-12-9-21-10-13-25)11-6-14-29-15-7-4-3-5-8-15/h3-5,7-8,21H,6,9-14H2,1-2H3/p+1